2-fluoro-6-methoxy-4-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)phenol

• ChemBase编号: 582631
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: c1(c(cc(cc1OC)CN1CC2(CC1)CCN(CC2)C)F)O
• Canonical SMILES: COc1cc(CN2CCC3(C2)CCN(CC3)C)cc(c1O)F
• InChI: InChI=1S/C17H25FN2O2/c1-19-6-3-17(4-7-19)5-8-20(12-17)11-13-9-14(18)16(21)15(10-13)22-2/h9-10,21H,3-8,11-12H2,1-2H3
• InChIKey: KZGHPFRRQAUYHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-methoxy-4-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)phenol
• IUPAC传统名: 2-fluoro-6-methoxy-4-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)phenol
• 别名: 2-fluoro-6-methoxy-4-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.140161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.127547
• LogD (pH = 7.4): -1.3991463
• Log P: 0.81719565
• 摩尔折射率: 86.1968 cm^3
• 极化性: 33.117596 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.98
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3